ethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate

C13H20BrNO2S — CID 79991140

IUPACethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)CC(N)c1cc(C)c(Br)s1
InChIInChI=1S/C13H20BrNO2S/c1-5-17-12(16)13(3,4)7-9(15)10-6-8(2)11(14)18-10/h6,9H,5,7,15H2,1-4H3
InChIKeyNBJSEOCMVYHCIV-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.80
Rot. Bonds5

About ethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate

ethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate (PubChem CID 79991140) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is ethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate
PubChem CID79991140
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Nameethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)CC(N)c1cc(C)c(Br)s1
InChIInChI=1S/C13H20BrNO2S/c1-5-17-12(16)13(3,4)7-9(15)10-6-8(2)11(14)18-10/h6,9H,5,7,15H2,1-4H3
InChIKeyNBJSEOCMVYHCIV-UHFFFAOYSA-N
XLogP3.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-amino-5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethylpentanoate
CID 79991353
4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanamide
CID 79991570
1-(5-bromo-4-methylthiophen-2-yl)-3,3,3-trifluoropropan-1-amine
CID 79990885
methyl 2-[2-amino-2-(5-bromo-4-methylthiophen-2-yl)ethoxy]acetate
CID 79991245
4-amino-4-(5-bromo-4-chlorothiophen-2-yl)-2,2-dimethylbutanamide
CID 80532114
(4S)-4-amino-4-(5-bromo-4-methylthiophen-2-yl)butan-1-ol;hydrochloride
CID 171222868
(S)-(5-bromo-4-methylthiophen-2-yl)-diethoxyphosphorylmethanamine
CID 171191732
1-(5-bromo-4-methylthiophen-2-yl)-4-methoxybutan-1-amine
CID 105055102
1-(5-bromo-4-methylthiophen-2-yl)-2-propan-2-yloxyethanamine
CID 105013420
(1R)-1-(5-bromo-4-methylthiophen-2-yl)-3,3-difluoropropan-1-amine
CID 171313610
1-(5-bromo-4-methylthiophen-2-yl)-3-cyclopentylpropan-1-amine
CID 79992064
(1R)-1-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171247467

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate?
The IUPAC name of ethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate (CID 79991140) is ethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)CC(N)c1cc(C)c(Br)s1.
What is the InChIKey of ethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate?
The InChIKey is NBJSEOCMVYHCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-5-17-12(16)13(3,4)7-9(15)10-6-8(2)11(14)18-10/h6,9H,5,7,15H2,1-4H3.
What are the key properties of ethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate?
ethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate has a molecular weight of 334.28 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate is sourced from PubChem (CID 79991140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).